(11bS)-9,10-dimethoxy-3-(2-methylpropyl)-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine

C19H27NO2 — CID 53231573

IUPAC(11bS)-9,10-dimethoxy-3-(2-methylpropyl)-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine
SMILESCOc1cc2c(cc1OC)[C@@H]1CC=C(CC(C)C)CN1CC2
InChIInChI=1S/C19H27NO2/c1-13(2)9-14-5-6-17-16-11-19(22-4)18(21-3)10-15(16)7-8-20(17)12-14/h5,10-11,13,17H,6-9,12H2,1-4H3/t17-/m0/s1
InChIKeyVHLATFMZPWYSEZ-KRWDZBQOSA-N
MW301.43 g/mol
LogP3.98
Rot. Bonds4

About (11bS)-9,10-dimethoxy-3-(2-methylpropyl)-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine

(11bS)-9,10-dimethoxy-3-(2-methylpropyl)-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine (PubChem CID 53231573) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is (11bS)-9,10-dimethoxy-3-(2-methylpropyl)-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine.

Molecular Properties

Compound Name(11bS)-9,10-dimethoxy-3-(2-methylpropyl)-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine
PubChem CID53231573
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Name(11bS)-9,10-dimethoxy-3-(2-methylpropyl)-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine
SMILESCOc1cc2c(cc1OC)[C@@H]1CC=C(CC(C)C)CN1CC2
InChIInChI=1S/C19H27NO2/c1-13(2)9-14-5-6-17-16-11-19(22-4)18(21-3)10-15(16)7-8-20(17)12-14/h5,10-11,13,17H,6-9,12H2,1-4H3/t17-/m0/s1
InChIKeyVHLATFMZPWYSEZ-KRWDZBQOSA-N
XLogP3.98
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (11bS)-9,10-dimethoxy-3-(2-methylpropyl)-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine with MolForge

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Related Compounds

(11bR)-9,10-dimethoxy-3-(2-methylpropyl)-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine
CID 53231467
(3S)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;methane
CID 143391971
(3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 7059638
(3S,11bR)-9,10-dimethoxy-2-methylidene-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine
CID 56933725
(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 161184875
9,10-dimethoxy-2,3-dimethyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 175628428
9,10-dimethoxy-3-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;methane;2-methylpropane
CID 143406478
9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;hydrochloride
CID 18913474
9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;ethane
CID 143088515
(1R)-4,5-dimethoxy-12-(2-methylpropyl)-13-oxa-10-azatetracyclo[8.5.0.02,7.012,14]pentadeca-2,4,6-triene
CID 59721543
2-ethyl-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol
CID 9345
(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2-carboxylic acid
CID 118302028

Frequently Asked Questions

What is the IUPAC name of (11bS)-9,10-dimethoxy-3-(2-methylpropyl)-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine?
The IUPAC name of (11bS)-9,10-dimethoxy-3-(2-methylpropyl)-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine (CID 53231573) is (11bS)-9,10-dimethoxy-3-(2-methylpropyl)-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine.
What is the SMILES notation for (11bS)-9,10-dimethoxy-3-(2-methylpropyl)-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine?
The canonical SMILES for (11bS)-9,10-dimethoxy-3-(2-methylpropyl)-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine is COc1cc2c(cc1OC)[C@@H]1CC=C(CC(C)C)CN1CC2.
What is the InChIKey of (11bS)-9,10-dimethoxy-3-(2-methylpropyl)-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine?
The InChIKey is VHLATFMZPWYSEZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H27NO2/c1-13(2)9-14-5-6-17-16-11-19(22-4)18(21-3)10-15(16)7-8-20(17)12-14/h5,10-11,13,17H,6-9,12H2,1-4H3/t17-/m0/s1.
What are the key properties of (11bS)-9,10-dimethoxy-3-(2-methylpropyl)-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine?
(11bS)-9,10-dimethoxy-3-(2-methylpropyl)-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine has a molecular weight of 301.43 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11bS)-9,10-dimethoxy-3-(2-methylpropyl)-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine is sourced from PubChem (CID 53231573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).